N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine

C14H17BrF2N4 — CID 106272931

IUPACN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ncn(Cc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C14H17BrF2N4/c1-14(2,3)19-6-12-18-8-21(20-12)7-9-11(16)5-4-10(15)13(9)17/h4-5,8,19H,6-7H2,1-3H3
InChIKeyCJLBKWWZDLMVPF-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.26
Rot. Bonds4

About N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine

N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 106272931) has the molecular formula C14H17BrF2N4 and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID106272931
Molecular FormulaC14H17BrF2N4
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ncn(Cc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C14H17BrF2N4/c1-14(2,3)19-6-12-18-8-21(20-12)7-9-11(16)5-4-10(15)13(9)17/h4-5,8,19H,6-7H2,1-3H3
InChIKeyCJLBKWWZDLMVPF-UHFFFAOYSA-N
XLogP3.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine
CID 103050378
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 106272036
3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326
4-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 106273338
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(trifluoromethyl)pyrazole
CID 106269524
2-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dimethylhydrazine
CID 106263667
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114165733
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-2-methylbutan-2-amine
CID 106272320
2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 59539259
N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 106272907
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]ethanamine
CID 106270777

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine (CID 106272931) is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ncn(Cc2c(F)ccc(Br)c2F)n1.
What is the InChIKey of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is CJLBKWWZDLMVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N4/c1-14(2,3)19-6-12-18-8-21(20-12)7-9-11(16)5-4-10(15)13(9)17/h4-5,8,19H,6-7H2,1-3H3.
What are the key properties of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 359.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106272931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).